1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C23H18FNO3S — CID 110545784

IUPAC1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(F)cc3)C2=O)c(C)c1
InChIInChI=1S/C23H18FNO3S/c1-14-5-10-19(15(2)12-14)25-22(26)20(16-6-8-17(24)9-7-16)21(23(25)27)29-13-18-4-3-11-28-18/h3-12H,13H2,1-2H3
InChIKeyPDEIVONCPIIQRQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.25
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110545784) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110545784
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(F)cc3)C2=O)c(C)c1
InChIInChI=1S/C23H18FNO3S/c1-14-5-10-19(15(2)12-14)25-22(26)20(16-6-8-17(24)9-7-16)21(23(25)27)29-13-18-4-3-11-28-18/h3-12H,13H2,1-2H3
InChIKeyPDEIVONCPIIQRQ-UHFFFAOYSA-N
XLogP5.25
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573302
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573584
1-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054
1-(2,3-dichlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574841
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576269
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573497
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767
1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110550120

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110545784) is 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(F)cc3)C2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is PDEIVONCPIIQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S/c1-14-5-10-19(15(2)12-14)25-22(26)20(16-6-8-17(24)9-7-16)21(23(25)27)29-13-18-4-3-11-28-18/h3-12H,13H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 407.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).